GENERAL INFO

Title: 000242082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -344.093054465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7842 2.0025 1.4651 3.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4503 -38.4040 -40.2781 0.7487 4.0445 -2.8413

JOB |

Energies

Energy Value Units
SCF Done: -344.093059580 Eh
Zero-point correction 0.100089 Eh
Thermal correction to Energy 0.105949 Eh
Thermal correction to Enthalpy 0.106893 Eh
Thermal correction to Gibbs Free Energy 0.070407 Eh
Sum of electronic and zero-point Energies -343.992971 Eh
Sum of electronic and thermal Energies -343.987111 Eh
Sum of electronic and thermal Enthalpies -343.986167 Eh
Sum of electronic and thermal Free Energies -344.022653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6728 1.9064 -1.7690 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0270 -38.3511 -40.2644 -0.5030 3.4116 2.9032

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